2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-4-carboxamide

• ChemBase编号: 590682
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(CN(c2cc(C(=O)N)ccn2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C21H27FN4O/c1-15(2)19-14-26(20-12-17(21(23)27)8-9-24-20)11-3-10-25(19)13-16-4-6-18(22)7-5-16/h4-9,12,15,19H,3,10-11,13-14H2,1-2H3,(H2,23,27)
• InChIKey: ILFLPDWAEZXAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.854561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2542268
• LogD (pH = 7.4): 1.908855
• Log P: 3.3870397
• 摩尔折射率: 106.8805 cm^3
• 极化性: 40.018887 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5